National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (E)-)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3147 57 A' 3090  
2 A 3061 46 A' 3015  
3 A 3047 32 A' 3015  
4 A 3037 22 A' 3015  
5 A 3032 17 A' 3015  
6 A 3012 72 A' 2940  
7 A 2921 2 A' 2919  
8 A 1653 -8 A' 1661  
9 A 1614 4 A' 1610  
10 A 1487 54 A' 1433  
11 A 1446 24 A' 1422  
12 A 1410 25 A' 1385  
13 A 1325 9 A' 1316  
14 A 1307 8 A' 1299  
15 A 1297 17 A' 1280  
16 A 1196 30 A' 1166  
17 A 1078 41 A' 1037  
18 A 983 -2 A' 985  
19 A 899 37 A' 862  
20 A 476 -7 A' 483  
21 A 449 31 A' 418  
22 A 194 -18 A' 212  
23 A 2963 -8 A" 2971  
24 A 1475 22 A" 1453  
25 A 1054 37 A" 1017  
26 A 1023 21 A" 1002  
27 A 960 48 A" 912  
28 A 901 2 A" 899  
29 A 831 11 A" 820  
30 A 634 19 A" 615  
31 A 255        
32 A 203        
33 A 137 8 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9924

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.